6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate

C19H29IO6 — CID 11386070

IUPAC6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate
SMILESCOC(=O)/C=C/[C@@H](C)CC(=O)O[C@@H](CC1(C)OCCO1)[C@H](C)/C=C(\C)I
InChIInChI=1S/C19H29IO6/c1-13(6-7-17(21)23-5)10-18(22)26-16(14(2)11-15(3)20)12-19(4)24-8-9-25-19/h6-7,11,13-14,16H,8-10,12H2,1-5H3/b7-6+,15-11+/t13-,14-,16+/m1/s1
InChIKeyPPQRQCRSJWDKIG-ZETUARJFSA-N
MW480.34 g/mol
LogP3.78
Rot. Bonds9

About 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate

6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate (PubChem CID 11386070) has the molecular formula C19H29IO6 and a molecular weight of 480.34 g/mol. Its IUPAC name is 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate.

Molecular Properties

Compound Name6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate
PubChem CID11386070
Molecular FormulaC19H29IO6
Molecular Weight480.34 g/mol
Exact Mass480.10
IUPAC Name6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate
SMILESCOC(=O)/C=C/[C@@H](C)CC(=O)O[C@@H](CC1(C)OCCO1)[C@H](C)/C=C(\C)I
InChIInChI=1S/C19H29IO6/c1-13(6-7-17(21)23-5)10-18(22)26-16(14(2)11-15(3)20)12-19(4)24-8-9-25-19/h6-7,11,13-14,16H,8-10,12H2,1-5H3/b7-6+,15-11+/t13-,14-,16+/m1/s1
InChIKeyPPQRQCRSJWDKIG-ZETUARJFSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate with MolForge

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Related Compounds

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CID 11313440
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CID 13858773
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836462
ethyl (E)-3-[(4R,5R)-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 49781842
ethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate
CID 10249303
ethyl (2Z)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-iodohexanoate
CID 10429968
ethyl (E,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 10490358
[(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
CID 11359171
[(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 15945942
ethyl (E)-3-[(4S,5S)-4-methyl-5-(2-methylpropyl)-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 16089174
tert-butyl (E)-4-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 21600981

Frequently Asked Questions

What is the IUPAC name of 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate?
The IUPAC name of 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate (CID 11386070) is 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate.
What is the SMILES notation for 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate?
The canonical SMILES for 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate is COC(=O)/C=C/[C@@H](C)CC(=O)O[C@@H](CC1(C)OCCO1)[C@H](C)/C=C(\C)I.
What is the InChIKey of 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate?
The InChIKey is PPQRQCRSJWDKIG-ZETUARJFSA-N. The full InChI is InChI=1S/C19H29IO6/c1-13(6-7-17(21)23-5)10-18(22)26-16(14(2)11-15(3)20)12-19(4)24-8-9-25-19/h6-7,11,13-14,16H,8-10,12H2,1-5H3/b7-6+,15-11+/t13-,14-,16+/m1/s1.
What are the key properties of 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate?
6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate has a molecular weight of 480.34 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate is sourced from PubChem (CID 11386070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).